Terbufos_CONF234_water

Title:	Terbufos_CONF234_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/391095
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H21O2PS3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

36
Terbufos_CONF234_water
S	2.105013	0.059043	-0.953494
S	0.078632	-1.691108	0.595817
S	-1.593082	-0.057958	-1.891767
P	-1.283558	-0.231284	0.005570
O	-2.470902	-0.776550	0.927453
O	-0.858192	1.125342	0.745900
C	3.509978	0.050091	0.241915
C	4.087341	1.458229	0.128913
C	3.034945	-0.205963	1.663852
C	4.552924	-0.977327	-0.174889
C	1.313830	-1.538971	-0.740658
C	-3.725342	-0.075354	1.067861
C	-0.569349	2.364581	0.072562
C	-4.774603	-0.645407	0.146119
C	-1.796930	3.236845	-0.006439
H	4.957089	1.546698	0.782614
H	4.414806	1.684193	-0.887440
H	3.364026	2.216448	0.432666
H	3.873962	-0.079207	2.352576
H	2.658847	-1.220457	1.795052
H	2.246898	0.487709	1.957188
H	4.934645	-0.775849	-1.175750
H	5.396078	-0.948902	0.519574
H	4.160121	-1.994967	-0.159475
H	0.824590	-1.780573	-1.683410
H	2.043026	-2.325247	-0.543790
H	-4.010968	-0.204930	2.111071
H	-3.593322	0.995278	0.896217
H	0.215163	2.837823	0.661783
H	-0.164907	2.166530	-0.919905
H	-5.733619	-0.177179	0.369150
H	-4.539794	-0.452919	-0.899790
H	-4.888109	-1.720311	0.287898
H	-2.574300	2.776745	-0.617173
H	-2.207031	3.448124	0.981276
H	-1.530644	4.188431	-0.467986

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C7	1.844725
S1	C11	1.795806
S2	P4	2.082076
S2	C11	1.826205
S3	P4	1.930216
P4	O5	1.599053
P4	O6	1.602953
O5	C12	1.443956
O6	C13	1.439628
C7	C9	1.520896
C7	C8	1.526096
C7	C10	1.522186
C8	H18	1.091030
C8	H17	1.091452
C8	H16	1.091610
C9	H19	1.092867
C9	H21	1.090066
C9	H20	1.089890
C10	H24	1.090928
C10	H23	1.092701
C10	H22	1.089967
C11	H26	1.090282
C11	H25	1.089270
C12	H27	1.089339
C12	C14	1.508482
C12	H28	1.092311
C13	H29	1.089311
C13	H30	1.089857
C13	C15	1.507992
C14	H31	1.090272
C14	H32	1.089088
C14	H33	1.090139
C15	H36	1.090619
C15	H34	1.090409
C15	H35	1.090139

Solvation input


CPCM Dielectric	-0.02024042Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2042.18555298	Eh
Nuclear Repulsion	1727.21642898	Eh
Electronic Energy	-3769.40198196	Eh
One Electron Energy	-6250.14960114	Eh
Two Electron Energy	2480.74761918	Eh
Potential Energy	-4079.16289433	Eh
Kinetic Energy	2036.97734135	Eh
Virial Ratio	2.00255683
Dispersion correction	-0.018287774	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.09109	-9.40274	0.68836
y	10.33185	-9.54585	0.78600
z	6.20286	-5.02168	1.18117
μ [Debye]			4.00832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2042.18555298	Eh
Final Single Point Energy	-2042.20384075
CPCM Dielectric	-0.02024042	Eh
Nuclear Repulsion	1727.21642898	Eh
Dispersion correction	-0.018287774	Eh

Report data

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